3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C18H26N4O4S — CID 154816146

IUPAC3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN1C[C@H]3[C@H](N)CS(=O)(=O)[C@H]3C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C18H26N4O4S/c1-10(2)22-7-15-12(18(22)23)4-11(17(20-15)26-3)5-21-6-13-14(19)9-27(24,25)16(13)8-21/h4,10,13-14,16H,5-9,19H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyDFUXPXXOFGECFL-LZWOXQAQSA-N
MW394.50 g/mol
LogP0.01
Rot. Bonds4

About 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 154816146) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID154816146
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN1C[C@H]3[C@H](N)CS(=O)(=O)[C@H]3C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C18H26N4O4S/c1-10(2)22-7-15-12(18(22)23)4-11(17(20-15)26-3)5-21-6-13-14(19)9-27(24,25)16(13)8-21/h4,10,13-14,16H,5-9,19H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyDFUXPXXOFGECFL-LZWOXQAQSA-N
XLogP0.01
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 154816146) is 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1nc2c(cc1CN1C[C@H]3[C@H](N)CS(=O)(=O)[C@H]3C1)C(=O)N(C(C)C)C2.
What is the InChIKey of 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DFUXPXXOFGECFL-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-10(2)22-7-15-12(18(22)23)4-11(17(20-15)26-3)5-21-6-13-14(19)9-27(24,25)16(13)8-21/h4,10,13-14,16H,5-9,19H2,1-3H3/t13-,14+,16-/m0/s1.
What are the key properties of 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 394.50 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 154816146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).